Abstract
In order to model biological systems successfully, it is necessary to use an accurate model for calculating the energetics of peptide conformations both in gas phase and in solutions. Knowledge of peptide conformation can provide information about peptide—receptor binding, which, as shown in some of the previous chapters, is the basis of some crucial biological processes. In addition, this knowledge can provide a basis for rational drug design.
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References
Beachy, M.D., Chasman, D., Murphy, R.B., Halgren, T.A., and Friesner, R.A. J. Am. Chem. Soc. 119, 5908, 1997.
Mohamadi, F., Richards, N.G.J., Guida, W.C., Liskamp, R., Liptom, M., Caulfield, C., Chang, G., Hendrickson, T., and Still, W.C. J. Comp. Chem. 11, 440, 1990.
Dunning, T.H. J. Chem. Phys. 90, 1007, 1989.
Murphy, R.B., Beachy, M.D., Friesner, R.A., and Rignalda, M.N. J. Chem. Phys. 103, 1481, 1995.
St.-Amant, A., Corne, W.D., Kollman, P.A., and Halgren, T.A. J. Comp. Chem. 16, 1483, 1995.
Murphy, R.B., Pollard, W.T., and Friesner, R.A. J. Chem. Phys. 106, 5073, 1997.
Gould, I.R., Cornell, W.D., and Hillier, I.H. J. Am. Chem. Soc. 116, 9250, 1994.
Head-Gordeon, T., Head-Gordon, M., Frisch, M.J., Brooks, C.L. III, and Pople, J.A. J. Am. Chem. Soc. 113, 5989, 1991.
Frey, R.F., Coffin, J., Newton, S.Q., Ramek, M., Cheng, V.K.W., Momany, EA., and Schafer, L. J. Am. Chem. Soc. 114, 5369, 1992.
Moult, J., and James, M.N.G. Proteins 1, 125, 1986.
Jorgensen, W.L., Laird, E.R., Nguyen, T.B., and Tirado-Rives, J. J. Comp, Chem. 14, 206, 1993.
Halgren, T.A. J. Comp. Chem. 17, 490, 520, 553, 1996.
Halgren, T.A., and Nachbar, R.B. J. Comp. Chem. 17, 587, 1996.
Boys, S.F., and Bernardi, F Mol. Phys. 19, 553, 1970.
Dreyfus, M., Maigret, B., and Pullman, A. Theor, Chim. Acta. 17, 109, 1970.
Schlegel, H.B., Gund, P., and Fluder, E.M. J. Am. Chem. Soc. 104, 53, 1982.
Zielinski, T.J., and Poirer, R.A. J. Comp. Chem. 5, 466, 1984.
Johansson, A., Kollman, P., Rothenberg, S., and McKelvie, J. J. Am. Chem. Soc. 96, 3794, 1974.
Scheiner, S., and Kern, C.W. J. Am. Chem. Soc. 99, 7042, 1977.
Hinton, J.F., and Harpool, R.D. J. Am. Chem. Soc. 99, 349, 1977.
Sapse, A.M., Fugler, L.M., and Cowburn, D. Int. J. Quant. Chem. 29, 1241, 1986.
Schulz, G.E., and Schirmer, R.H. Principles of Protein Structure, Springer-Verlag, New York, 1979.
Sapse, A.M., Daniels, S.B., and Erickson, B.W. Tetrahedron 44, 999, 1988.
Erickson, B.W., Daniels, S.B., Reddy, P.A., Unson, C.G., Richardson, J.S., and Richardson, D.C. In Computer Graphics and Molecular Modeling, Zoller, M., and Flettering, R., (eds.) Cold Spring Harbor Laboratory, Cold Spring Harbor, NY, 1986.
Venkatachalam, C.M. Biopolymers 6, 1425, 1968.
Zimmerman, S.S., and Scheraga, H.A. Biopolymers 16, 811, 1977.
Schafer, L., Klimkowski, V.J., Momany, FA., and Chuman, H. Biopolymers 23, 2335, 1984.
Beveridge, D.L., Ravishanker, G., Mezei, M., and Gedulin, B. In Biomolecular Stereodynamics 3, Sarma, R.H., and Sarma, M.H., (eds.) Adenine Press, Guider-land, NY, 1986.
Zimmerman, S.S., and Scheraga, H.A. Biopolymers 17, 1849, 1978.
Deslauriers, R., Evans, D.J., Leach, S.J., Meinwald, Y.C., Minasian, E., Nemethy, G., Rae, I.D., Scheraga, H.A., Somorjai, R.L., Stimson, E.R., Van Nispen, J.W., and Woody, R.W. Macromolecules 14, 985, 985, 1981.
Sapse, A.M., Jain, D.C., deGale, D., and Wu, T.C. J. Comp. Chem. 11, 573, 1990.
Gersten, J., and Sapse, A.M. J. Am. Chem. Soc. 107, 3786, 1985.
Schafer, L., Van Alsenoy, C., and Scarsdale, J.N. J. Chem. Phys.76, 1439, 1982.
Scarsdale, J.N., Van Alsenoy, C., Klimkowski, V.J., Schafer, L., and Momany, FA. J. Am. Chem. Soc. 105, 3438, 1982.
Schafer, L., Klimkowski, V.J., Momany, EA., Chuman, H., and Van Alsenoy, C. Biopolymers 23, 2335, 1984.
Jiang, X., Cao, C., Teppen, B., Newton, S.Q., and Schafer, L. J. Phys. Chem. 99, 10521, 1995.
Schafer, L., Cao, M., and Meadows, M.J. Biopolymers 35, 603, 1995.
Teeter, M.M., Roe, S.M., and Heo, N.H. J Mol. Biol. 230, 292, 1993.
Wood, S.P. et al. Science 232, 633, 1986.
Jiang, X., Yu, C.H., Cao, M., Newton, S.Q., Paulus, E.F., and Schafer, L. J. Mol. Structure 403, 83, 1997.
Schafer, L., Ewbank, J.D., Klimkowski, V.J., Siam, K., and Van Alsenoy, C. J. Mol. Structure 135, 141, 1986.
Allen, F.H., Davies, J.E., Galloy, J.J., Johnson, O., Kennard, O., Macrae, C.F., Mitchell, E.M., Smith, J.M., and Watson, D.W. J Chem. Info. Comp. Sci. 31, 187, 1991.
Karplus, M. Prot. Sci. 5, 1406, 1996.
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Sapse, AM. (2000). Some Small Peptides. In: Molecular Orbital Calculations for Amino Acids and Peptides. Birkhäuser, Boston, MA. https://doi.org/10.1007/978-1-4612-1354-3_11
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DOI: https://doi.org/10.1007/978-1-4612-1354-3_11
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